2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C17H20BrNO4 — CID 66632084

IUPAC2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(CO)ccc2c(Br)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H20BrNO4/c1-9-7-12-11(6-5-10(8-20)19-12)14(18)13(9)15(16(21)22)23-17(2,3)4/h5-7,15,20H,8H2,1-4H3,(H,21,22)
InChIKeyWURLMGSUBZHSDB-UHFFFAOYSA-N
MW382.25 g/mol
LogP3.74
Rot. Bonds4

About 2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 66632084) has the molecular formula C17H20BrNO4 and a molecular weight of 382.25 g/mol. Its IUPAC name is 2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID66632084
Molecular FormulaC17H20BrNO4
Molecular Weight382.25 g/mol
Exact Mass381.06
IUPAC Name2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(CO)ccc2c(Br)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H20BrNO4/c1-9-7-12-11(6-5-10(8-20)19-12)14(18)13(9)15(16(21)22)23-17(2,3)4/h5-7,15,20H,8H2,1-4H3,(H,21,22)
InChIKeyWURLMGSUBZHSDB-UHFFFAOYSA-N
XLogP3.74
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 66632084) is 2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(CO)ccc2c(Br)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is WURLMGSUBZHSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO4/c1-9-7-12-11(6-5-10(8-20)19-12)14(18)13(9)15(16(21)22)23-17(2,3)4/h5-7,15,20H,8H2,1-4H3,(H,21,22).
What are the key properties of 2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 382.25 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 66632084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).